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MgTe3(ClO)6

Alexandria ALEX

Alex-ID: agm005226770 · Space group: P-1 (#2)

Basic Information

Formula
MgTe3(ClO)6
Alex-ID
agm005226770
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
371.45
ų
Cell a
7.4614
Å
Cell b
7.5972
Å
Cell c
8.0487
Å
α angle
96.26
°
β angle
65.32
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTe3(ClO)6
Mg
1.00 · 6.3%
Te
3.00 · 18.8%
Cl
6.00 · 37.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5178
eV/atom
Formation energy
-0.9544
eV/atom
Corrected total energy
-63.5623
eV
Raw total energy
-59.3485
eV

Electronic Structure

Indirect band gap
0.5619
eV
Direct band gap
0.6647
eV
DOS at Fermi level
-0.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D6_20_spg2

Decomposition

MgTeO4 Cl2O TeO3 TeCl4

Computed at

2023-05-07 19:13:29.482823

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226770).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226770
data_agm005226770
_cell_length_a     7.46141
_cell_length_b     7.59722
_cell_length_c     8.04875
_cell_angle_alpha  96.25849
_cell_angle_beta   65.31704
_cell_angle_gamma  115.89027
_cell_volume       371.45130
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.79842 0.22494 0.68341 1.00000
  Cl2 Cl 0.20158 0.77506 0.31659 1.00000
  Cl3 Cl 0.70533 0.68627 0.20644 1.00000
  Cl4 Cl 0.29467 0.31373 0.79356 1.00000
  Cl5 Cl 0.70748 0.20183 0.30386 1.00000
  Cl6 Cl 0.29252 0.79817 0.69614 1.00000
  O1 O 0.76547 0.12044 0.09124 1.00000
  O2 O 0.23453 0.87956 0.90876 1.00000
  O3 O 0.35135 0.20224 0.13622 1.00000
  O4 O 0.64865 0.79776 0.86378 1.00000
  O5 O 0.10327 0.09444 0.21632 1.00000
  O6 O 0.89673 0.90556 0.78368 1.00000
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